Binding information for 2yki_ligand_1_1.mol2(FDBF02114)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2yki_ligand_1_1.mol2 | 2yki | 0.84058 | -8.68 | c1cccc2C(c3c(c12)cccc3)NC=O | 16 |
Structure and binding mode of 2yki_ligand_1_1.mol2(FDBF02114)
Important binding residues for 2yki_ligand_1_1.mol2(FDBF02114)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2yki | ASN51 | -0.27 | -4.58 | -4.85 | 2.57 | -2.28 |
| 2yki | MET98 | -1.24 | -0.50 | -1.74 | 0.43 | -1.31 |
| 2yki | LEU103 | -0.98 | -0.21 | -1.19 | 0.38 | -0.81 |
| 2yki | LEU107 | -2.53 | -0.69 | -3.22 | 0.31 | -2.91 |
| 2yki | ILE110 | -0.68 | 0.13 | -0.55 | -0.16 | -0.71 |
| 2yki | ALA111 | -0.58 | 0.14 | -0.44 | -0.16 | -0.60 |
| 2yki | VAL136 | -0.60 | -0.03 | -0.63 | -0.00 | -0.63 |
| 2yki | PHE138 | -2.86 | -0.79 | -3.65 | 1.15 | -2.50 |
| 2yki | VAL150 | -0.79 | 0.05 | -0.74 | -0.08 | -0.83 |
| 2yki | TRP162 | -0.95 | 0.15 | -0.8 | 0.44 | -0.37 |
